Structure of PDB 5btf Chain B Binding Site BS06

Receptor Information
>5btf Chain B (length=245) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALVRRKGLPGKLADCRSTDPRKSELYVVEGDSAGGSAKSGRDSMFQAILP
LRGKIINVEKARIDRVLKNTEVQAIITALGTGIHDEFDIGKLRYHKIVLM
ADADVDGQHISTLLLTLLFRFMRPLIENGHVFLAQPPLYKLKWQRSDPEF
AYSDRERDGLLEAGLKAGKKINKEDGIQRYKGLGEMDAKELWETTMDPSV
RVLRQVTLDDAAAADELFSILMGEDVDARRSFITRNAKDVRFLDV
Ligand information
Ligand IDGFN
InChIInChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m0/s1
InChIKeyXUBOMFCQGDBHNK-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1c(N2CCN[CH](C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O
ACDLabs 12.01CC4CN(c2c(F)cc1C(C(=CN(c1c2OC)C3CC3)C(O)=O)=O)CCN4
OpenEye OEToolkits 1.9.2C[C@H]1CN(CCN1)c2c(cc3c(c2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
OpenEye OEToolkits 1.9.2CC1CN(CCN1)c2c(cc3c(c2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
CACTVS 3.385COc1c(N2CCN[C@@H](C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O
FormulaC19 H22 F N3 O4
Name1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;
Gatifloxacin
ChEMBLCHEMBL428581
DrugBank
ZINCZINC000038197764
PDB chain5btf Chain F Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5btf Crystal structure and stability of gyrase-fluoroquinolone cleaved complexes from Mycobacterium tuberculosis.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		R482 G483
Binding residue
(residue number reindexed from 1)		R52 G53
Annotation score1
Binding affinityBindingDB: IC50=7990nM
Enzymatic activity
Enzyme Commision number 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003918 DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
GO:0005524 ATP binding
Biological Process
GO:0006265 DNA topological change

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Molecular Function
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Biological Process
External links
PDB RCSB:5btf, PDBe:5btf, PDBj:5btf
PDBsum5btf
PubMed26792525
UniProtP9WG45|GYRB_MYCTU DNA gyrase subunit B (Gene Name=gyrB)

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